2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

C16H16N2O4S — CID 28635818

IUPAC2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H16N2O4S/c19-18(20)16-7-3-4-13(10-16)12-23(21,22)17-9-8-14-5-1-2-6-15(14)11-17/h1-7,10H,8-9,11-12H2
InChIKeyDLIDBTQXUQGFAS-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 28635818) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID28635818
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C16H16N2O4S/c19-18(20)16-7-3-4-13(10-16)12-23(21,22)17-9-8-14-5-1-2-6-15(14)11-17/h1-7,10H,8-9,11-12H2
InChIKeyDLIDBTQXUQGFAS-UHFFFAOYSA-N
XLogP2.48
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one
CID 53417712
(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2715754
1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine
CID 122133343
N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 71889803
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
N-methyl-1-[(3-nitrophenyl)methylsulfonyl]-2,3-dihydroindole-5-sulfonamide
CID 71908716
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one
CID 167471133
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
CID 158216956

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 28635818) is 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cccc(CS(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DLIDBTQXUQGFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-18(20)16-7-3-4-13(10-16)12-23(21,22)17-9-8-14-5-1-2-6-15(14)11-17/h1-7,10H,8-9,11-12H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 332.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 28635818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).